Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F10%3A10057383" target="_blank" >RIV/00216208:11310/10:10057383 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/10:00353921

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

Popis výsledku v původním jazyce

We report a theoretical study of water adsorption on coordinatively unsaturated sites (cus's) in a metal-organic framework (MOF) compound CuBTC. The reliability of the density functional theory (DFT) based methods and dispersion-corrected DFT-D schemes for the description of cus sites was investigated with respect to the accurate references CCSD(T)/CBS data. The accuracy of both DFT and DFT-D methods was found to be insufficient. The proposed DFT/CC correction scheme gave the results in excellent agreement with the reference CCSD(T)/CBS data DFT/CC calculations performed for the periodic CuBTC model gave RCu-OH2 = 2.19 angstrom and -Delta H-ads = 49 kJ mol(-1) both in very good agreement with available experimental data. The interaction of the first water molecule with the paddle-wheel unit is about 5 kJ mol(-1) stronger than the interaction of the second water molecule with the same-paddle-wheel unit.

Název v anglickém jazyce

Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

Popis výsledku anglicky

We report a theoretical study of water adsorption on coordinatively unsaturated sites (cus's) in a metal-organic framework (MOF) compound CuBTC. The reliability of the density functional theory (DFT) based methods and dispersion-corrected DFT-D schemes for the description of cus sites was investigated with respect to the accurate references CCSD(T)/CBS data. The accuracy of both DFT and DFT-D methods was found to be insufficient. The proposed DFT/CC correction scheme gave the results in excellent agreement with the reference CCSD(T)/CBS data DFT/CC calculations performed for the periodic CuBTC model gave RCu-OH2 = 2.19 angstrom and -Delta H-ads = 49 kJ mol(-1) both in very good agreement with available experimental data. The interaction of the first water molecule with the paddle-wheel unit is about 5 kJ mol(-1) stronger than the interaction of the second water molecule with the same-paddle-wheel unit.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/7E09111" target="_blank" >7E09111: MOFs As Catalysts and Adsorbents: Discovery and Engeneering of Materials for Industrial Applications</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach<br>R - Projekt Ramcoveho programu EK

Rok uplatnění

2010

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of physical chemistry letters

ISSN

1948-7185

e-ISSN

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Svazek periodika

1

Číslo periodika v rámci svazku

23

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

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Kód UT WoS článku

000284991000009

EID výsledku v databázi Scopus

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